LiNiO2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-865631 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

LiNiO2

MP-ID

mp-865631

Elements

Sites

Density

4.8892

g/cm³

Volume

66.32

Å³

Cell a

2.7683

Cell b

2.9070

Cell c

9.4532

α Angle

83.28

β Angle

89.99

γ Angle

61.59

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
18.94	4.6847	100.0	(0,0,2)
35.42	2.5343	19.8	(0,1,0)
37.65	2.3893	12.3	(1,0,-1)
37.66	2.3887	12.3	(1,1,1)
38.06	2.3643	5.9	(0,1,2)
38.43	2.3424	5.8	(0,0,4)
38.87	2.3168	5.3	(1,0,1)
38.89	2.3156	5.2	(1,1,-1)
42.76	2.1146	28.5	(0,1,-2)
45.84	1.9797	22.2	(1,1,3)
45.84	1.9797	22.1	(1,0,-3)
48.93	1.8615	5.5	(1,0,3)
48.96	1.8606	5.5	(1,1,-3)
49.35	1.8468	4.0	(0,1,4)
56.97	1.6164	4.6	(0,1,-4)
59.17	1.5616	2.2	(0,0,6)
60.43	1.5318	4.7	(1,1,5)
60.44	1.5316	4.7	(1,0,-5)
64.21	1.4506	7.0	(1,-1,-1)
64.24	1.4500	7.0	(1,2,1)
64.72	1.4404	6.7	(1,0,5)
64.74	1.4398	6.7	(1,1,-5)
65.97	1.4161	5.9	(0,1,6)
66.72	1.4020	2.1	(1,-1,1)

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Energy Properties

Formation Energy/atom

-1.49788

eV/atom

Energy/atom

-5.89412

eV/atom

Energy above Hull

0.0001

eV/atom

Uncorrected Energy

-8.1593

eV/atom

Volume/atom

8.29

Å³

c/a Ratio

3.4149

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.030160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

2.4758

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.643%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0503

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (2)

aaadspzl aaaemkim

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865631

Reference Citation

The crystal structure and related material properties of LiNiO2 were obtained from the Materials Project database (MP-ID: mp-865631, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_LiNiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.76825623
_cell_length_b   2.90699468
_cell_length_c   9.45323310
_cell_angle_alpha   83.28309555
_cell_angle_beta   89.98594183
_cell_angle_gamma   61.59200756
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNiO2
_chemical_formula_sum   'Li2 Ni2 O4'
_cell_volume   66.31946296
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.74930715  0.50007070  0.24998219  1.0
  Li  Li1  1  0.25069661  0.49992071  0.75002171  1.0
  Ni  Ni2  1  0.50000574  0.99997158  0.50000864  1.0
  Ni  Ni3  1  -0.00001123  0.00002546  0.99999049  1.0
  O  O4  1  0.38574524  0.22877572  0.11305359  1.0
  O  O5  1  0.88547858  0.22954961  0.61300702  1.0
  O  O6  1  0.11453333  0.77041288  0.38701004  1.0
  O  O7  1  0.61424458  0.77127135  0.88692532  1.0

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